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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for C3H7OH (1-Propanol)
Species Name Level
C3H7OH 1-Propanol HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.5420 -0.5112 0.1262 1
2 C -0.6290 0.6426 -0.2853 2
3 C 0.7721 0.5336 0.2918 3
4 O 1.3766 -0.6291 -0.2154 4
5 H -2.5319 -0.3926 -0.3033 5
6 H -1.6534 -0.5549 1.2064 6
7 H -1.1399 -1.4599 -0.2074 7
8 H -0.5502 0.6837 -1.3678 8
9 H -1.0569 1.5889 0.0379 9
10 H 0.7233 0.4959 1.3795 10
11 H 1.3519 1.4134 0.0189 11
12 H 2.2377 -0.7320 0.1634 12